ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate

C11H9BrClNO2 — CID 131474162

IUPACethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Cl)c1CBr
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyHCXXHENPGPUMGJ-UHFFFAOYSA-N
MW302.56 g/mol
LogP3.28
Rot. Bonds3

About ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate

ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate (PubChem CID 131474162) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
PubChem CID131474162
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Nameethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Cl)c1CBr
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyHCXXHENPGPUMGJ-UHFFFAOYSA-N
XLogP3.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
CID 131572700
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate (CID 131474162) is ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate is CCOC(=O)c1c(C#N)ccc(Cl)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate?
The InChIKey is HCXXHENPGPUMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate?
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate has a molecular weight of 302.56 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate is sourced from PubChem (CID 131474162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).